Ab initio calculation of the intercalation voltage of lithium transitionmetal oxide electrodes for rechargeable batteries

Aydınol, Mehmet Kadri
Ceder, Gerbrand
A first-principle's method to predict the intercalation voltage for lithium in metal oxides is presented. Although the intercalation voltage for lithium is often related to aspects of the electronic structure, this voltage can only be accurately calculated from the lithium chemical potential in the anode and cathode. Using the pseudopotential technique the average intercalation voltage of LiMO2 cathodes is computed for M = Ti, V, Co, Ni and Cu. Although no experimental data are used as input, agreement with experiment is good, indicating the potential to use this method to predict the properties of new compounds. (C) 1997 Elsevier Science S.A.
Journal Of Power Sources


Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides
Aydınol, Mehmet Kadri; Ceder, Gerbrand; Cho, Kang; Joannopoulos, John (1997-07-15)
A study of the average voltage to intercalate lithium in various metal oxides is presented. By combining the ab initio pseudopotential method with basic thermodynamics the average intercalation voltage can be predicted without the need for experimental data. This procedure is used to systematically study the effect of metal chemistry, anion chemistry, and structure. It is found that Li is fully ionized in the intercalated compounds with its charge transferred to the anion and to the metal. The substantial c...
AB initio modelling of materials proper ties for catalytic and device applications
Şensoy, Mehmet Gökhan; Toffoli, Hande; Toffoli, Daniele; Department of Physics (2017)
The first-principles computations based on density functional theory is used to study the adsorption properties and the activation of CO, CO2 and H2O on gamma-Al2O3(100) surface. A systematic study has been conducted to identify the most stable adsorption sites for both mono- and di-atomic Pt clusters. Several stable adsorption geometries have been identified for the species as well as introduces their interaction with Pt clusters and the support. In this context, analysis of the adsorption properties allow...
Surface energy and excess charge in (1x2)-reconstructed rutile TiO2(110) from DFT plus U calculations
Unal, Hatice; METE, ERSEN; Ellialtıoğlu, Süleyman Şinasi (2011-09-09)
Physically reasonable electronic structures of reconstructed rutile TiO2(110)-(1x2) surfaces were studied using density functional theory (DFT) supplemented with Hubbard U on-site Coulomb repulsion acting on the d electrons, the so called DFT + U approach. Two leading reconstruction models proposed by Onishi and Iwasawa [Surf. Sci. Lett. 313, 783 (1994)] and Park and coworkers [Phys. Rev. B 75, 245415 (2007)] were compared in terms of their thermodynamic stabilities.
Application of ab initio methods to secondary lithium batteries
Aydınol, Mehmet Kadri; Ceder, G. (1998-01-01)
Ab initio methods have started to be widely used in materials science for the prediction of properties of metals, alloys and compounds. These methods basically require only the atomic numbers of the constituent species. Such methods not only provide us with predictions of some of the properties of the material (even before synthesizing it) but also help us in understanding the phenomena that control those properties. The use of ab initio methods in the field of electrochemistry is, however, quite recent and...
Ab initio calculation of the LixCoO2 phase diagram
Van Der Ven, Anton; Aydınol, Mehmet Kadri; Ceder, Gerbrand (1998-01-01)
The electrochemical properties of the layered intercalation compound LiCoO2 used as a cathode in Li batteries have been investigated extensively in the past 15 years. Despite this research, little is known about the nature and thermodynamic driving forces for the phase transformations that occur as the Li concentration is varied. In this work, the phase diagram of LixCoO2 is calculated from first principles for x ranging from 0 to 1. Our calculations indicate that there is a tendency for Li ordering at x = ...
Citation Formats
M. K. Aydınol and G. Ceder, “Ab initio calculation of the intercalation voltage of lithium transitionmetal oxide electrodes for rechargeable batteries,” Journal Of Power Sources, pp. 664–668, 1997, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/45934.